1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one

C20H19F3N2O4S — CID 58792796

IUPAC1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESO=C1OCc2ccccc2N1C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C20H19F3N2O4S/c21-20(22,23)16-6-2-4-8-18(16)30(27,28)24-11-9-15(10-12-24)25-17-7-3-1-5-14(17)13-29-19(25)26/h1-8,15H,9-13H2
InChIKeyFVGQCFUANTXRTN-UHFFFAOYSA-N
MW440.44 g/mol
LogP4.02
Rot. Bonds3

About 1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one

1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (PubChem CID 58792796) has the molecular formula C20H19F3N2O4S and a molecular weight of 440.44 g/mol. Its IUPAC name is 1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
PubChem CID58792796
Molecular FormulaC20H19F3N2O4S
Molecular Weight440.44 g/mol
Exact Mass440.10
IUPAC Name1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESO=C1OCc2ccccc2N1C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C20H19F3N2O4S/c21-20(22,23)16-6-2-4-8-18(16)30(27,28)24-11-9-15(10-12-24)25-17-7-3-1-5-14(17)13-29-19(25)26/h1-8,15H,9-13H2
InChIKeyFVGQCFUANTXRTN-UHFFFAOYSA-N
XLogP4.02
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.44
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(5-Dimethylamino-naphthalene-1-sulfonyl)-piperidin-4-yl]-8-methyl-1,4-dihydro-benzo[d][1,3]oxazin-2-one
CID 11306131
1-[1-(Naphthalene-1-sulfonyl)-piperidin-4-yl]-1,4-dihydro-benzo[d][1,3]oxazin-2-one
CID 11384675
8-Methyl-1-[1-(naphthalene-1-sulfonyl)-piperidin-4-yl]-1,4-dihydro-benzo[d][1,3]oxazin-2-one
CID 11430512
1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)-4H-3,1-benzoxazin-2-one
CID 154720642
1'-(4-fluorophenyl)sulfonylspiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one
CID 155902705
8-methyl-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 11282441
6-chloro-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 11294460
1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
CID 11452457
1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 11476184
1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 11774074
2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4,4-dimethoxy-3H-1lambda6,2-benzothiazine 1,1-dioxide
CID 12111750
N-(4-fluoro-3-methylphenyl)-1-methyl-2-oxo-4H-3,1-benzoxazine-7-sulfonamide
CID 57385411

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The IUPAC name of 1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (CID 58792796) is 1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is O=C1OCc2ccccc2N1C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The InChIKey is FVGQCFUANTXRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O4S/c21-20(22,23)16-6-2-4-8-18(16)30(27,28)24-11-9-15(10-12-24)25-17-7-3-1-5-14(17)13-29-19(25)26/h1-8,15H,9-13H2.
What are the key properties of 1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one has a molecular weight of 440.44 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 58792796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).